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xTB nonbonded: output information adjusted (#1596)

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Juerg Hutter 2021-07-20 16:41:35 +02:00 • committed by GitHub
parent 6471ac722e
commit 8b101df83d
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1 changed files with 4 additions and 2 deletions
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6
src/xtb_matrices.F
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@ -1487,13 +1487,14 @@ CONTAINS
CALL cp_warn(__LOCATION__, &
"Multiple NONBONDED declaration: "//TRIM(name_atm_a)// &
" and "//TRIM(name_atm_b)//" OVERWRITING! ")
!IF (iw > 0) WRITE (iw, *) " FOUND ", TRIM(name_atm_a), " ", TRIM(name_atm_b)
found = .TRUE.
END IF
!IF (iw > 0) WRITE (iw, *) " FOUND ", TRIM(name_atm_a), " ", TRIM(name_atm_b)
found = .TRUE.
END DO
ENDIF
IF (.NOT. found) THEN
CALL pair_potential_single_clean(pot)
!IF (iw > 0) WRITE (iw, *) " NOTFOUND ", TRIM(name_atm_a), " ", TRIM(name_atm_b)
ENDIF
ENDDO !jkind
ENDDO !ikind
@ -1502,6 +1503,7 @@ CONTAINS
IF (do_ewald) THEN
CALL ewald_env_get(ewald_env, rcut=ewald_rcut)
pot%rcutsq = MAX(pot%rcutsq, ewald_rcut*ewald_rcut)
!IF (iw > 0) WRITE (iw, *) " RCUT ", SQRT(pot%rcutsq), ewald_rcut
ENDIF
END SUBROUTINE force_field_pack_nonbond_pot_correction